smiles stringlengths 4 278 | zinc_id stringlengths 16 16 | inchikey stringlengths 27 27 | mwt float64 51 1.06k | logp float64 -14.1 23.8 | reactive int64 0 30 | purchasable int64 30 50 | tranche_name stringlengths 4 4 | features stringclasses 38
values |
|---|---|---|---|---|---|---|---|---|
O=C(c1ccnnc1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1 | ZINC000096187656 | MFCPOEYSRDVNBI-UHFFFAOYSA-N | 349.369 | 2.314 | 0 | 40 | EEAB | null |
Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1 | ZINC000408683235 | KWZCQYPGOOTODZ-FQEVSTJZSA-N | 430.508 | 3.789 | 0 | 40 | IHAB | null |
CCc1nccn1CCCn1cnc2nccnc2c1=O | ZINC000584893929 | ATOZIVNCQLCWKP-UHFFFAOYSA-N | 284.323 | 1.036 | 0 | 50 | CDAA | null |
CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3 | ZINC000409211976 | OZOUDHMFWUWFKE-UHFFFAOYSA-N | 431.558 | 4.083 | 0 | 40 | IIAB | null |
O=C(O)c1ccc2oc3c(Cl)cccc3c(=O)c2c1 | ZINC000004369423 | GBIJPYRPXYHNSM-UHFFFAOYSA-N | 274.659 | 3.298 | 5 | 50 | CGBA | null |
CC(C)(C(=O)Nc1ccncc1F)c1ccc(Br)cc1 | ZINC000132357246 | OWJJVZXOUHFHEZ-UHFFFAOYSA-N | 337.192 | 3.9 | 0 | 50 | EHAA | null |
COc1cc2c(cc1OC)-n1cccc1[C@@H](c1ccc(NC(=O)C3CC3)cc1)CC2=O | ZINC000225381346 | SQKQFAGUGQRNSM-GOSISDBHSA-N | 416.477 | 4.561 | 0 | 40 | HJAB | null |
Clc1ccc(CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1 | ZINC000003364525 | BTWAPXQCIPVRGW-UHFFFAOYSA-N | 418.374 | 6.595 | 0 | 50 | HKAA | null |
O=C(CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1)N1CCOCC1 | ZINC000035334216 | HDYBVJGMESVSHN-UHFFFAOYSA-N | 452.54 | 1.37 | 0 | 50 | JDAA | null |
COC(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1 | ZINC000005144881 | CVQIPDHBGLZWQY-UHFFFAOYSA-N | 332.381 | 2.503 | 0 | 50 | EFAA | null |
CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 | ZINC000016294357 | JKDOJTBFTJIOBL-UHFFFAOYSA-N | 458.58 | 4.046 | 0 | 50 | JIAA | null |
C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N/N=C\c1cccc(F)c1 | ZINC000033337659 | YOULZRFRYBDKCM-MKLDVCOBSA-N | 381.476 | 4.875 | 30 | 50 | GJEA | null |
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)c(C)c2)c(C)n1-c1nccs1 | ZINC000224259661 | SIXZRVRCOCTGJR-GOTSBHOMSA-N | 459.644 | 5.74 | 0 | 40 | JKAB | null |
O=C1[C@@H]2[C@@H]3O[C@H]([C@@H]4ON=C(c5cccc([N+](=O)[O-])c5)[C@H]43)[C@H]2C(=O)N1c1ccc(Cl)cc1 | ZINC000102546926 | SORGFXCWQFLVGU-XNPNQNQESA-N | 439.811 | 2.554 | 5 | 40 | IFBB | null |
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3[C@H]3C[C@@H]32)c([N+](=O)[O-])c1 | ZINC000100179623 | HFYNOSFWMNJZHB-NWOLRWQLSA-N | 340.335 | 2.161 | 5 | 40 | EEBB | null |
CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 | ZINC000047021015 | MUXRTHFDLYQZQM-AWEZNQCLSA-N | 327.388 | 0.963 | 0 | 50 | ECAA | null |
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCC)c(OC)c2)N2NC=NC2=N1 | ZINC000038303297 | YELNSVBSSDCGRQ-SFHVURJKSA-N | 386.452 | 2.97 | 0 | 40 | GFAB | null |
COc1ccccc1[C@H]1C=C(c2ccc(Cl)cc2)Nc2ncnn21 | ZINC000100824364 | PLUSIFBETZRQBG-MRXNPFEDSA-N | 338.798 | 3.996 | 0 | 50 | EHAA | null |
CCc1ccc2[nH]c(C(=O)N[C@@H](C)COC)cc2c1 | ZINC000000171565 | TZSCBJHWWRMFRC-JTQLQIEISA-N | 260.337 | 2.495 | 0 | 50 | CEAA | null |
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccc(Br)cc1F | ZINC000057504964 | GOYKJTXBPOCQSB-UHFFFAOYSA-N | 428.308 | 3.72 | 0 | 50 | IHAA | null |
COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1 | ZINC000001203954 | YTEFTAHWJNEOFP-UHFFFAOYSA-N | 356.359 | 1.648 | 10 | 50 | FDCA | null |
CC(C)CN1C[C@@H](C(=O)Nc2ccc(OC(F)F)c3ncccc23)CC1=O | ZINC000065859458 | ZFBGNCKKZSPSJB-LBPRGKRZSA-N | 377.391 | 3.279 | 0 | 50 | GGAA | null |
O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 | ZINC000409056748 | HZQGHXNHWLAIHI-UHFFFAOYSA-N | 575.901 | 7.269 | 0 | 40 | KKAB | null |
COc1cc(OC)cc(C(=O)/N=C(\NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)c1 | ZINC000046132915 | MJTUTXPNJZYJNO-QGZVFWFLSA-N | 431.92 | 4.043 | 30 | 50 | IIEA | null |
COCCN1CCN(CCS(=O)(=O)C(F)(F)F)C[C@H]1C | ZINC000069844736 | DLMFDZGRTAZNPL-SNVBAGLBSA-N | 318.361 | 0.574 | 0 | 50 | DCAA | null |
CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)n1 | ZINC000036028435 | LHNUFJACQHCBKZ-QHCPKHFHSA-N | 468.667 | 5.009 | 0 | 50 | JKAA | null |
Cc1cccc(C)c1NC(=S)N(Cc1cn(C)c2ccccc12)C1CCCCCC1 | ZINC000004912887 | GRAMUUWTFPSPOM-UHFFFAOYSA-N | 419.638 | 6.717 | 0 | 50 | HKAA | null |
COCCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CCc1ccccc1OC)CCC2 | ZINC000072373755 | NXCDEOLNAHHQDO-OAQYLSRUSA-N | 438.572 | 3.489 | 0 | 40 | IGAB | null |
CCC1CCC(CNC(=O)CSc2ncn[nH]2)CC1 | ZINC000049277212 | UWHPUCMFKCLBTP-UHFFFAOYSA-N | 282.413 | 2.229 | 0 | 50 | CEAA | null |
CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)N1CCOCC1 | ZINC000006600269 | LTZNFUOWHCKKGE-UHFFFAOYSA-N | 475.567 | 3.375 | 0 | 40 | JGAB | null |
CN(C)c1ccc(/C=C2/c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 | ZINC000102643493 | QZSDQVYTWIDFOR-NVMNQCDNSA-N | 432.392 | 5.047 | 10 | 40 | IKCB | null |
C=C(C)COC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1 | ZINC000016246727 | UUKIKMOKLCETDD-UHFFFAOYSA-N | 354.428 | 0.817 | 30 | 50 | FCEA | null |
Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3cccc(F)c3)CC1)CCO2 | ZINC000006842222 | VHOSMTHJVFVGEJ-UHFFFAOYSA-N | 411.477 | 3.481 | 0 | 50 | HGAA | null |
COc1ccc(Cl)cc1C(=O)Nc1c(C)nc(N2CCOCC2)nc1C | ZINC000224300814 | QRGCVPJJSXCTJU-UHFFFAOYSA-N | 376.844 | 2.844 | 0 | 40 | GFAB | null |
C[C@@H](C(=O)O)n1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 | ZINC000071763207 | CPIVQXBVJRYTOA-ZDUSSCGKSA-N | 383.411 | 3.865 | 30 | 50 | GHEA | null |
O=S1(=O)CCN2C=C(Cc3c(Cl)cccc3Cl)SC2=N1 | ZINC000007736531 | HSNBVFHSLKHYBQ-UHFFFAOYSA-N | 349.264 | 3.126 | 0 | 50 | EGAA | null |
N#Cc1coc2cc(F)ccc2c1=O | ZINC000044672063 | KLAUVWFIZOLROQ-UHFFFAOYSA-N | 189.145 | 1.804 | 30 | 50 | ADEA | null |
CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2C)cc1 | ZINC000025781664 | FCRPJQOMWNSUII-UKILVPOCSA-N | 368.48 | 5.8 | 0 | 50 | FKAA | null |
COc1ccc(N2C=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 | ZINC000049003974 | NHLFPUPQYPTZRZ-UHFFFAOYSA-N | 446.956 | 4.374 | 10 | 50 | IICA | null |
COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)N1CCOCC1 | ZINC000006259358 | CGYVEMHJYUUHKQ-ZHACJKMWSA-N | 366.417 | 2.82 | 0 | 40 | FFAB | null |
CCCC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N(C)C)CC1 | ZINC000257238218 | HKAOCZSQDBIVDZ-UHFFFAOYSA-N | 398.572 | 4.455 | 0 | 40 | GIAB | null |
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 | ZINC000253501699 | AAWBDGGLUFHFCY-BRMRFFGTSA-N | 579.69 | 4.084 | 30 | 50 | KIEA | null |
CC(C)c1cc([C@H]2CCCN2C(=O)CCc2nc3ccccc3[nH]2)no1 | ZINC000223871019 | INHKNBBSUMTYCK-QGZVFWFLSA-N | 352.438 | 3.971 | 0 | 50 | FHAA | null |
Cc1occc1SCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 | ZINC000131318949 | MMBTXDBWQBOGTB-UHFFFAOYSA-N | 317.326 | 3.839 | 5 | 50 | DHBA | null |
CC(C)OC(=O)CSc1nnc(-c2ccccc2O)n1N | ZINC000020549779 | MRYMOCYQBIAMJK-UHFFFAOYSA-N | 308.363 | 1.408 | 0 | 40 | DDAB | null |
O=C(Nc1cccc(Br)c1)c1cc2ccccc2o/c1=N\O | ZINC000009553725 | NOKJUEDWHWDVNG-MNDPQUGUSA-N | 359.179 | 3.738 | 0 | 50 | FHAA | null |
Cc1ccc(-c2nc3ccccc3n2C)s1 | ZINC000004846074 | ICVKRCRHESOEJM-UHFFFAOYSA-N | 228.32 | 3.61 | 0 | 50 | BHAA | null |
Cc1cccc2sc(NC(=O)c3cccnc3Cl)nc21 | ZINC000007725227 | GKCKYUVEBPEOAH-UHFFFAOYSA-N | 303.774 | 3.905 | 0 | 50 | DHAA | null |
CC(C)Cc1cc(C(=O)N(C)Cc2cccc(-n3cccn3)c2)on1 | ZINC000077341934 | ZRSGKOMGUWRTHM-UHFFFAOYSA-N | 338.411 | 3.331 | 0 | 50 | EGAA | null |
CCc1ccccc1/N=C(\O)CN1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1 | ZINC000058161147 | JRILZDWUXDBHNW-UHFFFAOYSA-N | 419.489 | 2.271 | 30 | 50 | HEEA | null |
CC(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)c3ccccc23)C(C)(C)C1 | ZINC000182422913 | UJKUEFITYHCPSB-UHFFFAOYSA-N | 389.499 | 3.773 | 0 | 50 | GHAA | null |
CCOc1cc(COc2ccc(Br)cc2/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1 | ZINC000408540351 | QODGINQTPYYUFB-ZCTHSVRISA-N | 629.576 | 8.206 | 30 | 40 | KKEB | null |
CCO[C@@H]1C[C@@H](NC(=O)N(C)[C@H](C)c2ccncc2)C12CCCC2 | ZINC000107144852 | NOGLATKWTUGJBA-DJIMGWMZSA-N | 331.46 | 3.522 | 0 | 50 | EHAA | null |
COCCOC(=O)C1=C(C)Nc2nc(C)nn2[C@@H]1c1cccc([N+](=O)[O-])c1 | ZINC000004814199 | QCHKLVIUCAPXME-OAHLLOKOSA-N | 373.369 | 1.973 | 5 | 50 | FDBA | null |
CCCN1c2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2Sc2ccccc2C1=O | ZINC000035511156 | WSMJYLQCFNYUCQ-NTCAYCPXSA-N | 439.54 | 6.428 | 0 | 50 | IKAA | null |
O=C(c1ccnc(Cl)c1)N1CCC(C(=O)N2CCCC2)CC1 | ZINC000029599250 | OLWBXMMCHYLWGB-UHFFFAOYSA-N | 321.808 | 2.21 | 0 | 50 | DEAA | null |
Cc1ccccc1CNC(=O)C1CCN(c2cnc(N3CCCC3)nc2)CC1 | ZINC000065166349 | FAENVLBOEOQVOY-UHFFFAOYSA-N | 379.508 | 2.918 | 0 | 50 | GFAA | null |
CCOc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)CO)s2)cc1 | ZINC000002727525 | CEPOJZAODCHUDO-FQEVSTJZSA-N | 446.663 | 4.961 | 30 | 40 | IJEB | null |
Cc1[nH]nc(Nc2ccc(C3CCCCC3)cc2)c1[N+](=O)[O-] | ZINC000004854647 | ZEJSSVFKGGIQIC-UHFFFAOYSA-N | 300.362 | 4.418 | 5 | 50 | DIBA | null |
CCS(=O)(=O)N1C[C@@H](c2cccnc2)[C@H](C(=O)O)C1 | ZINC000085347764 | UDXDIGFLCATLBQ-WDEREUQCSA-N | 284.337 | 0.531 | 0 | 50 | CCAA | null |
COC(=O)c1sc2nc(CN(C[C@@H](O)COc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C | ZINC000036207552 | YFAACUCSMHSRCS-GOSISDBHSA-N | 485.606 | 3.654 | 0 | 50 | JHAA | null |
O=[N+]([O-])c1ccc(COc2ccc(/C=N/c3ccc([C@@H]4Nc5ccccc5[C@H]5C=CC[C@H]54)cc3)cc2)cc1 | ZINC000408941332 | PEWADMRWNVLYRG-LQVZPOQRSA-N | 501.586 | 7.751 | 30 | 40 | KKEB | null |
COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)c2ccccc2C)CC1 | ZINC000048290842 | ADNMDZYTDBFPDC-UHFFFAOYSA-N | 397.431 | 3.089 | 5 | 50 | GGBA | null |
Cc1ccc2c(c1)C[C@]1(CN2C)C(=O)N=C(O)N(c2ccccc2C)C1=O | ZINC000009087711 | PWOCMFZIMZKXHI-NRFANRHFSA-N | 363.417 | 2.77 | 0 | 50 | FFAA | null |
CCOc1ccccc1NC(=O)Cn1c2sc(C(=O)N(CC)CC)c(C)c2c(=O)n(-c2ccccc2)c1=O | ZINC000002957072 | NANSEOMPIMEQIQ-UHFFFAOYSA-N | 534.638 | 4.042 | 0 | 50 | KIAA | null |
COc1ccc(CN2CCN(Cc3nc(C(=O)Nc4cc(C)ccc4F)co3)CC2)c(OC)c1OC | ZINC000034678205 | RIRZKSWVNUNQOY-UHFFFAOYSA-N | 498.555 | 3.718 | 0 | 50 | JHAA | null |
CSc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 | ZINC000001137623 | UVJDTGIAOMEVNG-UHFFFAOYSA-N | 426.563 | 4.627 | 0 | 50 | IJAA | null |
CCCCCC[C@H](C)/C=C(C)/C=C\C(=O)N[C@@H]1CC2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@@H]12 | ZINC000299888434 | JHTWWPWUODMKEO-JKVJIXIUSA-N | 419.518 | 2.175 | 0 | 40 | HEAB | null |
COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3ccc(F)cc3)c(OC)c2)c1 | ZINC000098043504 | VGZKZNHILRVRGG-HHHXNRCGSA-N | 545.571 | 4.95 | 0 | 50 | KJAA | null |
O=S(=O)(C[C@@H](O)CO)c1nc(-c2ccc3c(c2)CCC3)n[nH]1 | ZINC000195211912 | GJTGGESEOMWGNR-LBPRGKRZSA-N | 323.374 | 0.087 | 0 | 50 | DCAA | null |
COc1ccc(Br)cc1CNC(=O)c1oc2ccc3c(c2c1C)[C@H](O)CC1(CCCCC1)O3 | ZINC000008912090 | ATOSZZOHFNYRLN-GOSISDBHSA-N | 514.416 | 5.961 | 0 | 50 | KKAA | biogenic |
CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1 | ZINC000033115559 | WPOYOCYCHKPVRU-UHFFFAOYSA-N | 426.582 | 4.314 | 0 | 50 | IIAA | null |
Cc1cccc(N[C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2O)n1 | ZINC000004123956 | QFWYBZBGLVKJGT-FQEVSTJZSA-N | 359.404 | 4.984 | 10 | 50 | FJCA | null |
COC(=O)C[C@H](NC(=O)N1CCO[C@@H](c2ccccc2)C1)C(=O)OC | ZINC000032092871 | XCUMBZKLBHYUDQ-UONOGXRCSA-N | 350.371 | 0.874 | 0 | 50 | FCAA | null |
CCOc1cccc([C@H]2C[C@@H]2NC(=O)c2ccc(C)c(C)c2)c1 | ZINC000095463196 | CAQVEEDUQHCSHG-MOPGFXCFSA-N | 309.409 | 3.988 | 0 | 50 | DHAA | null |
Cc1nn(-c2ccc(C)cc2)c2c1[C@H](C(=O)c1cc3ccccc3o1)CC(=O)N2 | ZINC000046057514 | GMQBDFCZYKFORL-QGZVFWFLSA-N | 385.423 | 4.544 | 0 | 50 | GJAA | null |
CC[C@@H](C)OCC(=O)N1CCOc2nc(C)ccc21 | ZINC000096492147 | AFDORNOTVQUHAO-LLVKDONJSA-N | 264.325 | 1.931 | 0 | 50 | CDAA | null |
Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)c(C)c1 | ZINC000005268294 | VBUHHZNFJOVBMN-UHFFFAOYSA-N | 340.423 | 4.747 | 0 | 50 | EJAA | null |
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | ZINC000012727546 | NYXUXNSFFGVNMQ-WMQCIHAUSA-N | 467.584 | 2.868 | 0 | 40 | JFAB | null |
O=C1c2ccc3ccccc3c2C(=O)[C@H]1c1nc2ccccc2s1 | ZINC000100564225 | WZWXOOYLAWFKRL-KRWDZBQOSA-N | 329.38 | 4.612 | 10 | 40 | EJCB | null |
C[C@H](Sc1nncn1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 | ZINC000011719616 | FOAFSATZCBEPLP-VIFPVBQESA-N | 333.373 | 2.641 | 5 | 50 | EFBA | null |
CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/C=C\C(C)C)n2)n1)OC | ZINC000053683632 | XKTFQMCPGMTBMD-JNOLIFLQSA-N | 487.691 | 5.818 | 0 | 40 | JKAB | null |
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3cc(C)ccc32)cc1 | ZINC000064985972 | KCQLCQOORRILID-RUZDIDTESA-N | 464.587 | 5.022 | 0 | 50 | JKAA | null |
C=CCOC(=O)Oc1ccccc1Cl | ZINC000001665225 | DTBYBFOMGMIRRK-UHFFFAOYSA-N | 212.632 | 3.041 | 30 | 40 | BGEB | null |
Cn1nccc1C(=O)N[C@H](Cc1ccsc1)c1cccnc1 | ZINC000012228530 | MXJGEPHOLUEXPO-CQSZACIVSA-N | 312.398 | 2.59 | 0 | 40 | DFAB | null |
O=C(c1cccs1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1Cc1ccccc1)C[C@H]1CCCO1 | ZINC000101751532 | NCNUOTKIURETEB-XMMPIXPASA-N | 553.681 | 4.927 | 0 | 50 | KJAA | null |
CSCC[C@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O | ZINC000230274171 | PCXMXUHPEFMFAP-SNVBAGLBSA-N | 354.432 | -0.213 | 0 | 50 | FBAA | null |
CCCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1 | ZINC000103178181 | WSLJPXLRSSHWSQ-UHFFFAOYSA-N | 574.607 | 7.154 | 0 | 50 | KKAA | null |
Cc1cc(CN2CCC(O)CC2)ccc1F | ZINC000038539682 | QGFKQMGVJRSGAY-UHFFFAOYSA-N | 223.291 | 2.091 | 0 | 40 | BEAB | null |
NC(=O)[C@@H]1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3)n2)C1 | ZINC000041127260 | VRBRYQZEKZEUEU-CYBMUJFWSA-N | 326.356 | 0.239 | 0 | 50 | ECAA | null |
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 | ZINC000008125769 | YIJJWWKWWFVHLP-UHFFFAOYSA-N | 411.527 | 3.499 | 30 | 50 | HGEA | null |
CC(C)c1cc(C(=O)N(Cc2ccsc2)C[C@H]2CCCO2)nc(N)n1 | ZINC000952868078 | XSVNSUOKWDUOCJ-CQSZACIVSA-N | 360.483 | 3.065 | 0 | 50 | FGAA | null |
CCNc1nc(C)cc(N2CCN(C(=O)Nc3cccc(F)c3C)CC2)n1 | ZINC000067602143 | HUSLIEXDVVWMAO-UHFFFAOYSA-N | 372.448 | 3.018 | 0 | 50 | FGAA | null |
Cc1c(CNCc2ccccc2Cl)c(C(=O)O)c(C)n1-c1ccccc1 | ZINC000021025614 | JMTUIOJSYGUYCP-UHFFFAOYSA-N | 368.864 | 4.736 | 0 | 50 | FJAA | null |
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F | ZINC000020080698 | VLXONQXPWWLGHO-INIZCTEOSA-N | 334.391 | 2.452 | 30 | 50 | EEEA | null |
CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4c(C)cccc4CC)c3C)C(=O)NC2=S)cc1 | ZINC000408854236 | ANKVSWWAILHHLD-LFVJCYFKSA-N | 487.625 | 5.195 | 10 | 40 | JKCB | null |
CCOc1cc(Br)c(CC(=O)O[C@@H](C)c2cc(C)on2)cc1OCC | ZINC000225525675 | CVIVUFPJKRQAKQ-LBPRGKRZSA-N | 412.28 | 4.39 | 0 | 50 | HIAA | null |
Cc1ccc2nc(NCc3ccc4c(c3)OCO4)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 | ZINC000016734300 | ABYUDODOOZQURD-OCKHKDLRSA-N | 494.598 | 3.953 | 10 | 50 | JHCA | null |
CC[C@H](C(=O)O)N1CCCN(C(=O)c2ccsc2)CC1 | ZINC000191409971 | SWPOKJFTADRQGN-GFCCVEGCSA-N | 296.392 | 1.759 | 0 | 50 | CDAA | null |
Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1c(Cl)nc3sccn31)CC(=O)N2 | ZINC000036353188 | LFLJABBQTWLRQN-QMMMGPOBSA-N | 401.839 | 2.101 | 0 | 50 | HEAA | null |
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